LNMRSHIELD: Difference between revisions
(Created page with "{{DISPLAYTITLE:LNMRSHIELD}} {{TAGDEF|LNMRSHIELD|.TRUE.{{!}} .FALSE.}} {{DEF|LNMRSHIELD|.TRUE.|}} Description: {{TAG|LNMRSHIELD}} controls whether the shielding or shift is printed. ---- {{not released}} The chemical shielding <math>\sigma_{ij}</math> is printed by default (i.e. {{TAG|LNMRSHIELD}} = .TRUE.) in the {{FILE|OUTCAR}} file. When {{TAG|LNMRSHIELD}} = .FALSE. is set, the chemical shift <math>\delta_{ij}</math> (<math>\delta_{i,j} = -\sigma_{ij}</math>) is print...") |
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The chemical shielding <math>\sigma_{ij}</math> is printed by default (i.e. {{TAG|LNMRSHIELD}} = .TRUE.) in the {{FILE|OUTCAR}} file. When {{TAG|LNMRSHIELD}} = .FALSE. is set, the chemical shift <math>\delta_{ij}</math> (<math>\delta_{i,j} = -\sigma_{ij}</math>) | The chemical shielding <math>\sigma_{ij}</math> is printed by default (i.e. {{TAG|LNMRSHIELD}} = .TRUE.) in the {{FILE|OUTCAR}} file. When {{TAG|LNMRSHIELD}} = .FALSE. is set, the chemical shift <math>\delta_{ij}</math> is printed instead (<math>\delta_{i,j} = -\sigma_{ij}</math>), as was the default prior to VASP.6.5.2. | ||
{{NB|mind|The NICS is always shielding and is unaffected by {{TAG|LNMRSHIELD}}.}} | {{NB|mind|The NICS is always shielding and is unaffected by {{TAG|LNMRSHIELD}}.}} | ||
Revision as of 14:16, 21 March 2025
LNMRSHIELD = .TRUE.| .FALSE.
| Default: LNMRSHIELD | = .TRUE. |
Description: LNMRSHIELD controls whether the shielding or shift is printed.
Warning: Not yet released!
This page contains information about a feature that will be available in a future release of VASP. In other words, currently you cannot use it even with the latest version of VASP. The information may change significantly until it is released.
The chemical shielding [math]\displaystyle{ \sigma_{ij} }[/math] is printed by default (i.e. LNMRSHIELD = .TRUE.) in the OUTCAR file. When LNMRSHIELD = .FALSE. is set, the chemical shift [math]\displaystyle{ \delta_{ij} }[/math] is printed instead ([math]\displaystyle{ \delta_{i,j} = -\sigma_{ij} }[/math]), as was the default prior to VASP.6.5.2.
| Mind: The NICS is always shielding and is unaffected by LNMRSHIELD. |
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